Commit 233ee849 authored by giannozz's avatar giannozz

More user-guide redistribution


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8549 c92efa57-630b-4861-b058-cf58834340f0
parent 8e90f10e
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\documentclass[12pt,a4paper]{article}
\def\version{5.0.0}
\def\version{5.0}
\def\qe{{\sc Quantum ESPRESSO}}
\def\neb{{\sc NEB}}
\def\NEB{\texttt{PWneb}} % to be decided
\usepackage{html}
% BEWARE: don't revert from graphicx for epsfig, because latex2html
......@@ -41,45 +41,35 @@
\includegraphics[width=6cm]{\democritosImage}\\
\vskip 1cm
% title
\Huge User's Guide for \neb \ \smallskip
\Huge User's Guide for \NEB\
\Large (version \version)
}
%\endhtmlonly
%\latexonly
%\title{
% \epsfig{figure=quantum_espresso.png,width=5cm}\hskip 2cm
% \epsfig{figure=democritos.png,width=6cm}\vskip 1cm
% % title
% \Huge User's Guide for \qe \smallskip
% \Large (version \version)
%}
%\endlatexonly
\maketitle
\tableofcontents
\section{Introduction}
This guide covers the usage of \neb, version \version:
This guide covers the usage of \NEB, version \version:
an open-source package for the calculation of energy barriers
and reaction pathway using the Nudged Elastic Band (NEB) method.
\neb \ is part of the \qe \ distribution and uses the \PWscf\
\NEB \ is part of the \qe \ distribution and uses the \PWscf\
package as electronic-structure computing tools (``engine'').
It is however written in a modular way and could be adapted
to use other codes as ``engine''. Note that since v.5.0 \PWscf\ no
to use other codes as ``engine''. Note that since v.4.3 \PWscf\ no
longer performs NEB calculations. Also note that NEB with
Car-Parrinello molecular dynamics is not implemented in v.5.0.
Car-Parrinello molecular dynamics is not implemented since v.4.3.
\section{People and terms of use}
The current maintainers of \neb\ are Layla Martin-Samos,
The current maintainers of \NEB\ are Layla Martin-Samos,
Paolo Giannozzi, Stefano de Gironcoli.
The original \qe \ implementation of NEB was written
by Carlo Sbraccia.
\neb\ is free software, released under the
\NEB\ is free software, released under the
GNU General Public License. \\ See
\texttt{http://www.gnu.org/licenses/old-licenses/gpl-2.0.txt},
or the file License in the distribution).
......@@ -99,13 +89,13 @@ http://arxiv.org/abs/0906.2569
\section{Compilation}
\neb\ is distributed together with \qe. {\bf QUESTO DOBBIAMO DECIDERLO}
\NEB\ is distributed together with \qe. {\bf QUESTO DOBBIAMO DECIDERLO}
For instruction on how to download and compile \qe, please refer
to the general Users' Guide, available in file \texttt{Doc/user\_guide.pdf}
under the main \qe\ directory, or in web site
\texttt{http://www.quantum-espresso.org}.
Once \qe\ is corrently configured, \neb\ can be compiled by
Once \qe\ is corrently configured, \NEB\ can be compiled by
just typing \texttt{make neb}, from the main \qe\ directory;
or typing \make\ from the \texttt{NEB/} subdirectory.
\make\ will produce
......@@ -181,13 +171,14 @@ results.
\section{Parallelism}
\label{Sec:para}
\neb \ uses \texttt{PWscf} as energy and forces engine. It can take advantage from the two
\NEB \ uses \PWscf\ as energy and forces engine. It can take advantage from the two
different parallelization paradigms currently implemented inside \qe. For a detailed
information about \qe \ parallization, please refer to the \qe \ general documentation.
All the specific \texttt{PWscf}-parallelization options holds.
All \PWscf-specific parallelization options holds.
As \neb \ makes several energy and forces evaluations ("images") for each neb cycle
it is possible to distribute them through Message-Passin (MPI).
As \NEB \ makes several energy and forces evaluations ("images") for each NEB cycle
it is possible to distribute them through
Message-Passing (MPI).
\subsection{Running on parallel machines}
\label{SubSec:para}
......@@ -252,7 +243,7 @@ Default value is: \texttt{-nimage 1} ;
\newpage
\section{Using \neb}
\section{Using \NEB}
{\bf Reminder 1:} NEB calculations are no longer performed by \pwx.
In order to perform a NEB calculation, you should compile
......@@ -392,12 +383,16 @@ performed on a subsection of the old path. The input file needed by
\section{Performances}
\neb \ spends roughly \texttt{num\_of\_images} times a scf calculation. We
\NEB \ requires roughly the time and memory
needed for a single SCF calculation, times
\texttt{num\_of\_images}, times the number
of NEB iterations needed to reach convergence.
We
refer the reader to the PW user\_guide for more information.
\section{Troubleshooting}
Almost all problems in \neb \ arise from incorrect input data
Almost all problems in \NEB \ arise from incorrect input data
and result in
error stops. Error messages should be self-explanatory, but unfortunately
this is not always true. If the code issues a warning messages and continues,
......
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